MMsINC Database Search


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MMsINC code: MMs00130599

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OC)=O)NCCc1cc(ccc1)C

InChI:

InChI=1/C18H20N2O2S/c1-13-4-3-5-14(12-13)10-11-19-18(23)20-16-8-6-15(7-9-16)17(21)22-2/h3-9,12H,10-11H2,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.145 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.32985	SlogP: 3.31069	Reactive groups: 0

Topological Properties
Globularity: 0.0482907	Sterimol/B1: 2.26417	Sterimol/B2: 4.09561	Sterimol/B3: 4.86998
Sterimol/B4: 6.12774	Sterimol/L: 19.8058

Surface and Volume Properties
Accessible surface: 623.68	Positive charged surface: 393.265	Negative charged surface: 230.415	Volume: 324.125
Hydrophobic surface: 491.789	Hydrophilic surface: 131.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.